(1,2-13C2)ethan-1-ol

• ChemBase ID: 135709
• Molecular Formular: C2H6O
• Molecular Mass: 48.05374968
• Monoisotopic Mass: 48.04857449
• SMILES: [13CH3][13CH2]O
• Canonical SMILES: [13CH3][13CH2]O
• InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i1+1,2+1
• InChIKey: LFQSCWFLJHTTHZ-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)ethan-1-ol
• IUPAC Traditional name: (1,2-^1^3C₂)ethanol
• Synonyms: Ethyl-13C2, d5 alcohol; Ethanol-13C2, 1,1,2,2,2-d5; Ethyl alcohol-13C2; Ethanol-13C2; 酒精-13C2,d5; 乙醇-13C,d5; 酒精-13C2; 乙醇-13C2

Database IDs

• CAS Number: 1202865-38-0; 70753-79-6
• MDL Number: MFCD09842737; MFCD00083950
• PubChem SID: 24866732; 162229982
• PubChem CID: 12201694

CALCULATED PROPERTIES

• Acid pKa: 16.470615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1617691
• LogD (pH = 7.4): -0.1617691
• Log P: -0.1617691
• Molar Refractivity: 13.0099 cm^3
• Polarizability: 5.037121 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -114 °C(lit.)
• Boiling Point: 78 °C; 78 °C(lit.)
• Flash Point: 14 °C; 57.2 °F
• Density: 0.839 g/mL at 25 °C; 0.907 g/mL at 25 °C
• Refractive Index: n20/D 1.362(lit.)
• Mass Shift: M+2; M+7

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1170
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16; 7-16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H315-H335
• GHS Precautionary statements: P210; P210-P261
• RID/ADR: UN 1170 3/PG 2

Product Information

• Isotopic Purity: 98 atom % 13C; 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 48.05 by atom % calculation; mol wt 52.94 by atom % calculation
• Linear Formula: 13CD313CD2OH; 13CH313CH2OH

DETAILS

Sigma Aldrich - 682586

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 427039

Packaging
1 g in glass bottle
250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.